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Treatment of 5-nitro-2,4-dihydro-3H-1,2,4-triazol-3-one ( 1 ) with picryl fluoride (PkF) in 1-methyl-2-pyrrolidinone (NMP) gave a mixture of a monopicryl and a dipicryl derivative of 1 in a ratio of 2 :1 , respectively, regardless of the initial concentrations of 1 and PkF. The products were identified as 5-nitro-2-picryl-2,4-dihydro-3H-1,2,4-triazol-3-one ( 2 ) by X-ray crystallography and 5-nitro-2,4-dipicryl-2,4-dihydro-3H-1,2,4-triazol-3-one ( 4 ) by 15N labeling experiments. 相似文献
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3-Nitro-1,2,4-triazol-5-one and its monomethyl derivatives react with methyl vinyl ketone to give products of addition to the ring N1 and N4 atoms. The reaction with formaldehyde and N-methylolacetamide proceeds only at the N1 atom. The keto derivatives of 3-nitro-1,2,4-triazol-5-one undergo the Schmidt reaction to give the corresponding acetamides. A number of compounds that include functional groups in the N1-alkyl substituent of the 3-nitro ring were obtained by treatment of the bases of N1-substituted 3,5-dinitro-1,2,4-triazoles in aprotic media.Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 4, pp. 552–558, April, 1981. 相似文献
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The kinetics and mechanism of 2,4-dihydro-1,2,4-triazol-3-one nitration in nitric acid have been studied. The role of 2-nitro-2,4-dihydro-1,2,4-triazol-3-one as an intermediate has been determined. 相似文献
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NTO二聚体分子间相互作用的理论研究 总被引:1,自引:0,他引:1
在DFT-B3LYP/6-311++G**水平上求得NTO二聚体势能面上六种优化构型和电子结构. 经基组叠加误差(BSSE)和零点能(ZPE)校正, 求得分子间最大相互作用能为-53.66 kJ/mol. 二子体系间的电荷转移很少. 由自然键轨道分析揭示了相互作用的本质. 对优化构型进行振动分析, 并基于统计热力学求得200.0~800.0 K温度范围从单体形成二聚体的热力学性质变化. 发现二聚主要由强氢键所贡献, 但结合能大小并不为氢键所完全决定. 二聚过程在较低温度或常温下能自发进行. 相似文献
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Frédérique Malbec René Milcent Patrick Vicart Anne Marie Bure 《Journal of heterocyclic chemistry》1984,21(6):1769-1774
Thirty new 2-substituted-4-amino-5-alkyl or aryl-2,4-dihydro-1,2,4-triazol-3-ones and ten 2-substituted-5-alkyl or aryl-4-(5-nitro-2-furfurylidene)amino-2,4-dihydro-1,2,4-triazol-3-ones were synthesized and characterised by their sharp melting points, elemental analysis, ir and 1H nmr spectra. These new derivatives of 5-nitro-2-furaldehyde were screened for their antibacterial activities. Most of the compounds showed good activity against one test organism, Staphylococcus aureus. For a few compounds, C.M.I. ranged from 4 to 8 μg/ml (higher results than nitrofurantoin). 相似文献
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3-硝基-1,2,4-三唑-5-酮(NTO)与氢氧化钠反应得到NTO钠盐,再与盐酸羟胺反应合成了NTO的羟胺盐(HANTO),其结构经13CNMR,IR,MS,元素分析和四园单晶X-射线射衍仪表征。结果表明:HANTO属三斜晶系,空间群为P-1,晶胞参数为:a=0.6625(2)nm,b=0.7124(4)nm,c=0.7221(3)nm,α=68.46(4)°,β=71.36(3)°,γ=67.50(3)°,V=0.2864(2)nm3,Dc=1.891g.cm-3,Z=2,F(000)=168,μ(MoKα)=0.177mm-1。最终偏离因子R=0.0533,wR=0.1404。HANTO分子中存在分子内和分子间氢键。 相似文献
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The inelastic neutron scattering (INS) spectra of β-5-Nitro-2,4-dihydro-3H-1,2,4-triazol-3-one (β-NTO) are presented to 1400 cm−1. The β-NTO vibrational frequencies observed differ considerably from the -NTO vibrational frequencies and normal mode frequency calculations for the isolated molecule. The INS spectrum contains detail unobserved in the previous IR studies, including combinations and overtones of the phonon and internal modes of β-NTO. The INS spectra are compared with periodic DFT calculations to show that the periodic DFT results correctly predict the solid-state molecular vibrational frequencies. 相似文献
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Süleymanoğlu N. Ustabaş R. Ünver Y. Alpaslan Y. B. 《Russian Journal of Organic Chemistry》2019,55(12):1929-1935
Russian Journal of Organic Chemistry - 5-Methyl-4-(3-(2-oxopyrrolidin-1-yl)propyl)-2,4-dihydro-3H-1,2,4-triazol-3-one was synthesized and characterized by X-ray, FTIR and NMR spectroscopic... 相似文献
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Introduction3 Nitro 1,2 ,4 triazol 5 one (NTO)metalcomplexeshavemanyspecialstructuresandsomepotentialusesinammunition .1 4 Wepreviouslypreparedanddeterminedthecrystalstructureofitsmagnesiumcomplex ,5andinthispaper ,wediscusseditsthermalbehaviorbyDSCandTG/DTGtechniquesandstudieditsnon isothermalkineticsbythemeansoftheKissingermethod ,theOzawamethod ,thedifferentialmethodandtheintegralmethod .ExperimentalSample[Mg(H2 O) 6 ](NTO) 2 ·2H2 Owaspreparedasfollows :AcalculatedamountofMg(OH… 相似文献
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Ivanova A. E. Burgart Ya. V. Pervova M. G. Borisevich S. S. Khursan S. L. Saloutin V. I. 《Russian Journal of Organic Chemistry》2018,54(11):1702-1709
Russian Journal of Organic Chemistry - O and N centers of 3-trifluoromethyl-1,2-dihydroquinoxalin-2-one anion shows in reactions with haloalkanes an ambident nucleophilic character. The... 相似文献
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Yusuf Ozdemir Olcay Bekircan Nimet Baltaş Emre Menteşe 《Journal of heterocyclic chemistry》2020,57(12):4239-4253
In this study, starting from 4-amino-5-(4-chlorobenzyl)-2,4-dihydro-3H-1,2,4-triazole-3-one ( 1 ), the 4-Amino-5-(4-chlorobenzyl)-2-undecyl-2,4-dihydro-3H-1,2,4-triazol-3-one ( 2 ) was first synthesized and this compound was converted to Schiff base derivatives ( 3a-e ). In the second step of the study, the 2-[3-(4-chlorobenzyl)-5-oxo-1-undecyl-1,5-dihydro-4H-1,2,4-triazole-4-yl]-acetohydrazide ( 6 ), which was used as a key product in the synthesis of many heterocyclic compounds was synthesized in four steps, and then this compound was converted into methylidene acetohydrazide ( 7a-e ), thiosemicarbazide ( 8a-e ), and 1,2,4-triazole-5-thione ( 9a-e ) derivatives. Also, in the last part of the study, 1,2,4-triazole-5-thione derivatives were changed into Mannich bases ( 10a-b ) bearing a 4-phenylpiperazine ring. These new compounds were tested with regard to pancreatic lipase (PL) inhibition activity, and compound 3b , 3d , 7d , 8d , and 9d showed a considerable anti-lipase activity at various concentrations. The activity of compounds 7b (IC50 = 1.45 ± 0.12 μM) was the highest in terms of IC50, comparable to that of orlistat, a well-known PL inhibitor used as an antiobesity drug. 相似文献
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2,4-Dihydropyrazole glucosides 3a-3c were prepared and tested for their antitumor activity. The structures of these compounds were established by (1)H and (13)C-NMR spectroscopy. Glucoside 3b shows an in vitro IC(50) value of 16.4 muM against proliferation of the human promyelotic leukemia (HL60) cell line. 相似文献
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4-Amino-1,2,4-triazol-5-one hydrate (ATO·H2O) was prepared and its structure was analyzed by four-circle diffraction measurement. The obtained results show that the crystal belongs to the triclinic crystal system, space group P 1 with crystal parameters a = 6.432(1), b = 6.551(1), c = 6.740(1) ; = 68.04(1), = 82.18(1), = 81.90(1)°, V = 259.7(7) 3; Z = 2; Dc = 1.510 g/cm3; = 0.131 mm-1; F(000) = 124. ATO·H2O was characterized by FT-IR analysis, X-ray diffraction analysis, and single crystal diffraction analysis. 相似文献
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Oleksiy Starykov Jan Prokeš Ivo Křivka Jaroslav Stejskal 《Macromolecular Symposia》2004,212(1):455-460
Polyaniline (PANI) base was protonated in aqueous solutions of an organic acid, 3-nitro-1,2,4-triazol-5(4H)-one (NTO). The temperature dependence of DC conductivity of PANI-NTO seems to correspond to the theory of variable range hopping (VRH) in three dimensions. The frequency dependence of AC conductivity also reflects the hopping nature of mobile charges. The activation energy for the polymers with protonation degree above 0.12 remains constant with increasing dopant concentration and DC conductivity. The value of this constant may correspond to the energy needed for the ionization of dopant counterion. The fit of the electric relaxation function to the stretched exponential function ϕ(t) = exp[−(t/τ)β] gives the stretch parameter β about 0.35, which shows that the distribution of relaxation times is broad and indicates a high inhomogeneity in the distribution of a dopant. 相似文献